Navigation

HEAS Data Platform · Materials Science Database

CaPr3Ir

Alexandria ALEX

Alex-ID: agm003720004 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
CaPr3Ir
Alex-ID
agm003720004
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
644.86
ų
Cell a
7.7012
Å
Cell b
8.2071
Å
Cell c
10.6100
Å
α angle
105.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr3Ir
Ca
4.00 · 20.0%
Pr
12.00 · 60.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1062
eV/atom
Formation energy
-0.2286
eV/atom
Corrected total energy
-105.4312
eV
Raw total energy
-105.4312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
23.0920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5305_spg14

Decomposition

Pr5Ir2 Ca Pr

Computed at

2022-04-15 13:25:49.028486

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003720004).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm003720004
data_agm003720004
_cell_length_a     7.70120
_cell_length_b     8.20714
_cell_length_c     10.61003
_cell_angle_alpha  105.92628
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       644.86358
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.95435 0.70049 0.25095 1.00000
  Ca2 Ca 0.04565 0.29951 0.74905 1.00000
  Ca3 Ca 0.45435 0.29951 0.24905 1.00000
  Ca4 Ca 0.54565 0.70049 0.75095 1.00000
  Pr1 Pr 0.12710 0.08929 0.39476 1.00000
  Pr2 Pr 0.87290 0.91071 0.60524 1.00000
  Pr3 Pr 0.62710 0.91071 0.10524 1.00000
  Pr4 Pr 0.37290 0.08929 0.89476 1.00000
  Pr5 Pr 0.49431 0.78978 0.37737 1.00000
  Pr6 Pr 0.50569 0.21022 0.62263 1.00000
  Pr7 Pr 0.99431 0.21022 0.12263 1.00000
  Pr8 Pr 0.00569 0.78978 0.87737 1.00000
  Pr9 Pr 0.20366 0.57987 0.52751 1.00000
  Pr10 Pr 0.79634 0.42013 0.47249 1.00000
  Pr11 Pr 0.70366 0.42013 0.97249 1.00000
  Pr12 Pr 0.29634 0.57987 0.02751 1.00000
  Ir1 Ir 0.26126 0.94148 0.60598 1.00000
  Ir2 Ir 0.73874 0.05852 0.39402 1.00000
  Ir3 Ir 0.76126 0.05852 0.89402 1.00000
  Ir4 Ir 0.23874 0.94148 0.10598 1.00000
Get direct link